Pseudo Directory and Generating Charged Defects Input Files

[Brian Leininger]

I was able to fix my install to allow for the command line, however since I am not using VASP I had commented out lines from vasp.py requiring a pseudopotential directory needed for the POTCAR. At the time I didn't realize it was needed in order to generate the charged defect inputs. That said, in the charge directories there were readme.txt files stating: 

"Vasp input files not generated for charged defects due to unavailability of POTCAR. If charged defects desired, please supply POTCAR file path to .pmgrc.yaml file."

Since I am using OCTOPUS w/ psp8 pseudos, is there a way for PyCDT to utilize that file type in order to generate the correct POTCAR and thereby the correct input file for charged defects?

Thank you,

Brian Leininger

[Bharat Medasani]

You may have to write your own script to generate the inputs for OCTOPUS. We can guide you to write them and you can contribute them back to pycdt.